3'-Fluoromethotrexate
TL;DR: 3'-Fluoromethotrexate (CAS 34368-02-0) is a chemical compound with molecular formula C20H21FN8O5 and molecular weight 472.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-fluorobenzoyl]amino]pentanedioic acid
Also Known As: 3'-Fluoromethotrexate, n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}-3-fluorobenzoyl)glutamic acid, 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-fluorobenzoyl]amino]pentanedioic acid
| Molecular Formula | C20H21FN8O5 |
|---|---|
| Molecular Weight | 472.16 g/mol |
| LogP | -1.7 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Exact Mass | 472.1619 |
| Heavy Atoms | 34 |
| Complexity | 748.0 |
Chemical Identifiers
| CAS Number | 34368-02-0 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)F |
| InChIKey | OQUKMHFVJGOZDO-UHFFFAOYSA-N |
Product Overview
3'-Fluoromethotrexate (CAS 34368-02-0), with molecular formula C20H21FN8O5 and molecular weight 472.16 g/mol. IUPAC: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-fluorobenzoyl]amino]pentanedioic acid.
Chemical Property Profile of 3'-Fluoromethotrexate
Property Insights of 3'-Fluoromethotrexate
The XLogP value of -1.7 indicates that 3'-Fluoromethotrexate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 211.0 Ų indicates high polarity, suggesting 3'-Fluoromethotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3'-Fluoromethotrexate has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3'-Fluoromethotrexate?
The CAS number of 3'-Fluoromethotrexate is 34368-02-0.
What is the molecular formula of 3'-Fluoromethotrexate?
The molecular formula of 3'-Fluoromethotrexate is C20H21FN8O5.
What is the molecular weight of 3'-Fluoromethotrexate?
The molecular weight of 3'-Fluoromethotrexate is 472.16 g/mol.
Where can I buy 3'-Fluoromethotrexate?
You can request a quote for 3'-Fluoromethotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3'-Fluoromethotrexate?
Yes, KEHONG BIO provides custom synthesis services for 3'-Fluoromethotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.